ISSN print edition: 0366-6352
ISSN electronic edition: 1336-9075
Registr. No.: MK SR 9/7

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Calculation of solvent effect on the reaction hydroxide + carbon dioxide ↹ bicarbonate

S. Miertuš, O. Kyseľ, and M. Krajčí

Polymer Institute, Slovak Academy of Sciences, 809 34 Bratislava

 

Abstract: The solvent effect on energetic course of the reaction OH- + CO2 has been studied by semiempirical quantum chem. methods. A continuum solvation model was used for simulation of the solvent effect. The activation barrier is exclusively caused by solvent effect, i.e. desolvation of the OH- and CO2 components during their mutual approach.

Full paper in Portable Document Format: 351a3.pdf

 

Chemical Papers 35 (1) 3–7 (1981)

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